(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate

C30H32O7 — CID 163429336

About (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate

(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 163429336) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate
• PubChem CID: 163429336
• Molecular Formula: C30H32O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.21
• IUPAC Name: (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate
• SMILES: C=CC(=O)Oc1ccc(OC(=O)C2C=CC(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)=CC2)cc1
• InChI: InChI=1S/C30H32O7/c1-6-26(31)35-23-12-14-24(15-13-23)37-29(34)21-8-10-22(11-9-21)36-27(32)16-7-20-17-19(2)28(33)25(18-20)30(3,4)5/h6,8,10-15,17-18,21,33H,1,7,9,16H2,2-5H3
• InChIKey: APCZJGOUFIAXNB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate?

The IUPAC name of (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate (CID 163429336) is (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate.

What is the SMILES notation for (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate?

The canonical SMILES for (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate is C=CC(=O)Oc1ccc(OC(=O)C2C=CC(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)=CC2)cc1.

What is the InChIKey of (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate?

The InChIKey is APCZJGOUFIAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O7/c1-6-26(31)35-23-12-14-24(15-13-23)37-29(34)21-8-10-22(11-9-21)36-27(32)16-7-20-17-19(2)28(33)25(18-20)30(3,4)5/h6,8,10-15,17-18,21,33H,1,7,9,16H2,2-5H3.

What are the key properties of (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate?

(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 163429336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).